tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate

C15H19ClF3N3O2 — CID 162725383

IUPACtert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnccc2Cl)CC1C(F)(F)F
InChIInChI=1S/C15H19ClF3N3O2/c1-14(2,3)24-13(23)22-7-6-21(9-12(22)15(17,18)19)11-8-20-5-4-10(11)16/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyUUTLTPBJGFWEIV-UHFFFAOYSA-N
MW365.78 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 162725383) has the molecular formula C15H19ClF3N3O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID162725383
Molecular FormulaC15H19ClF3N3O2
Molecular Weight365.78 g/mol
Exact Mass365.11
IUPAC Nametert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnccc2Cl)CC1C(F)(F)F
InChIInChI=1S/C15H19ClF3N3O2/c1-14(2,3)24-13(23)22-7-6-21(9-12(22)15(17,18)19)11-8-20-5-4-10(11)16/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyUUTLTPBJGFWEIV-UHFFFAOYSA-N
XLogP3.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
CID 86811031
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 170752032
tert-butyl (2S)-4-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 59332261
tert-butyl 2-tert-butyl-4-[5-ethynyl-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 141412655
bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane
CID 158025291
tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane
CID 142309353
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate (CID 162725383) is tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnccc2Cl)CC1C(F)(F)F.
What is the InChIKey of tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is UUTLTPBJGFWEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O2/c1-14(2,3)24-13(23)22-7-6-21(9-12(22)15(17,18)19)11-8-20-5-4-10(11)16/h4-5,8,12H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 365.78 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 162725383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).